REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1rhq_1_B DATA FIRST_RESID 320 DATA SEQUENCE KIPVEADFLY AYSTAPGYYS WRNSKDGSWF IQSLCAMLKQ YADKLEFMHI DATA SEQUENCE LTRVNRKVAE FHAKKQIPCI VXSMLTKELY FY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 320 K HA 0.000 nan 4.320 nan 0.000 0.191 320 K C 0.000 176.605 176.600 0.009 0.000 0.988 320 K CA 0.000 56.291 56.287 0.007 0.000 0.838 320 K CB 0.000 32.503 32.500 0.005 0.000 1.064 321 I N -0.041 120.536 120.570 0.012 0.000 2.892 321 I HA 0.788 4.958 4.170 -0.000 0.000 0.306 321 I C -2.253 173.875 176.117 0.019 0.000 1.078 321 I CA -2.159 59.151 61.300 0.016 0.000 1.032 321 I CB 0.983 38.994 38.000 0.018 0.000 1.229 321 I HN 0.308 nan 8.210 nan 0.000 0.435 322 P HA 0.102 nan 4.420 nan 0.000 0.265 322 P C 0.860 178.177 177.300 0.028 0.000 1.187 322 P CA -0.381 62.729 63.100 0.017 0.000 0.766 322 P CB 0.664 32.373 31.700 0.016 0.000 0.820 323 V N -0.345 119.579 119.914 0.016 0.000 3.235 323 V HA -0.014 4.106 4.120 -0.000 0.000 0.259 323 V C 1.218 177.317 176.094 0.007 0.000 1.133 323 V CA 1.101 63.419 62.300 0.031 0.000 1.128 323 V CB -0.644 31.189 31.823 0.016 0.000 0.757 323 V HN 0.346 nan 8.190 nan 0.000 0.469 324 E N 1.492 121.655 120.200 -0.061 0.000 2.489 324 E HA 0.376 4.726 4.350 -0.000 0.000 0.193 324 E C 1.056 177.643 176.600 -0.022 0.000 1.057 324 E CA 0.688 56.968 56.400 -0.200 0.000 0.866 324 E CB 0.413 30.008 29.700 -0.176 0.000 0.916 324 E HN 0.774 nan 8.360 nan 0.000 0.500 325 A N 1.129 124.009 122.820 0.100 0.000 2.286 325 A HA 0.327 4.647 4.320 -0.000 0.000 0.286 325 A C 0.142 177.883 177.584 0.262 0.000 1.097 325 A CA -0.188 51.944 52.037 0.159 0.000 0.821 325 A CB 0.464 19.517 19.000 0.088 0.000 1.076 325 A HN 0.103 nan 8.150 nan 0.000 0.490 326 D N -1.942 118.575 120.400 0.195 0.000 3.059 326 D HA -0.133 4.507 4.640 -0.000 0.000 0.208 326 D C -0.514 175.850 176.300 0.107 0.000 1.079 326 D CA 1.258 55.325 54.000 0.111 0.000 0.986 326 D CB -1.621 39.214 40.800 0.058 0.000 1.090 326 D HN 0.343 nan 8.370 nan 0.000 0.428 327 F N -0.058 119.903 119.950 0.019 0.000 2.410 327 F HA 0.713 5.240 4.527 -0.000 0.000 0.324 327 F C 0.483 176.303 175.800 0.034 0.000 1.093 327 F CA -0.809 57.187 58.000 -0.007 0.000 1.028 327 F CB 1.042 40.105 39.000 0.105 0.000 1.309 327 F HN -0.081 nan 8.300 nan 0.000 0.499 328 L N 1.753 123.032 121.223 0.093 0.000 2.705 328 L HA 0.423 4.763 4.340 -0.000 0.000 0.260 328 L C -2.533 174.354 176.870 0.029 0.000 0.921 328 L CA -0.601 54.343 54.840 0.174 0.000 0.948 328 L CB 1.029 43.148 42.059 0.100 0.000 1.427 328 L HN 0.408 nan 8.230 nan 0.000 0.432 329 Y N 3.940 124.292 120.300 0.085 0.000 2.332 329 Y HA 0.794 5.344 4.550 -0.000 0.000 0.326 329 Y C 0.271 176.108 175.900 -0.104 0.000 0.978 329 Y CA -0.740 57.300 58.100 -0.101 0.000 1.205 329 Y CB 2.099 40.466 38.460 -0.154 0.000 1.131 329 Y HN 0.817 nan 8.280 nan 0.000 0.462 330 A N 4.343 127.181 122.820 0.030 0.000 2.412 330 A HA 0.586 4.906 4.320 -0.000 0.000 0.334 330 A C -1.179 176.385 177.584 -0.034 0.000 1.419 330 A CA -0.558 51.539 52.037 0.101 0.000 0.930 330 A CB -0.512 18.636 19.000 0.248 0.000 1.149 330 A HN 0.687 nan 8.150 nan 0.000 0.515 331 Y N 1.156 121.436 120.300 -0.034 0.000 2.326 331 Y HA 0.176 4.726 4.550 -0.000 0.000 0.333 331 Y C 1.954 177.479 175.900 -0.625 0.000 1.240 331 Y CA 0.714 58.723 58.100 -0.151 0.000 1.365 331 Y CB 1.032 39.440 38.460 -0.087 0.000 1.289 331 Y HN 0.766 nan 8.280 nan 0.000 0.548 332 S N -1.029 114.420 115.700 -0.419 0.000 2.428 332 S HA -0.019 4.451 4.470 -0.000 0.000 0.230 332 S C 0.722 175.103 174.600 -0.364 0.000 1.014 332 S CA 0.927 58.677 58.200 -0.751 0.000 0.957 332 S CB -0.057 63.168 63.200 0.041 0.000 0.784 332 S HN 0.703 nan 8.310 nan 0.000 0.499 333 T N 0.021 114.483 114.554 -0.153 0.000 2.838 333 T HA 0.694 5.044 4.350 -0.000 0.000 0.292 333 T C -1.055 173.583 174.700 -0.104 0.000 1.113 333 T CA -0.262 61.784 62.100 -0.090 0.000 1.008 333 T CB 1.440 70.300 68.868 -0.014 0.000 1.259 333 T HN 0.440 nan 8.240 nan 0.000 0.520 334 A N 1.956 124.686 122.820 -0.150 0.000 2.286 334 A HA 0.738 5.058 4.320 -0.000 0.000 0.286 334 A C -2.524 174.995 177.584 -0.109 0.000 1.097 334 A CA -1.544 50.378 52.037 -0.192 0.000 0.821 334 A CB -0.441 18.371 19.000 -0.313 0.000 1.076 334 A HN 0.654 nan 8.150 nan 0.000 0.490 335 P HA 0.229 nan 4.420 nan 0.000 0.260 335 P C 0.948 178.297 177.300 0.082 0.000 1.185 335 P CA 2.114 65.165 63.100 -0.082 0.000 0.763 335 P CB 0.425 32.048 31.700 -0.128 0.000 0.776 336 G N 1.447 110.256 108.800 0.014 0.000 2.234 336 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.235 336 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.235 336 G C -0.061 174.752 174.900 -0.146 0.000 0.997 336 G CA -0.412 44.658 45.100 -0.051 0.000 0.623 336 G HN 0.400 nan 8.290 nan 0.000 0.514 337 Y N -0.400 119.806 120.300 -0.158 0.000 2.408 337 Y HA 0.722 5.272 4.550 -0.000 0.000 0.324 337 Y C 0.719 176.510 175.900 -0.181 0.000 1.302 337 Y CA -1.300 56.710 58.100 -0.149 0.000 1.384 337 Y CB 0.343 38.775 38.460 -0.046 0.000 1.367 337 Y HN 0.111 nan 8.280 nan 0.000 0.525 338 Y N -0.416 119.853 120.300 -0.051 0.000 2.335 338 Y HA 0.369 4.919 4.550 -0.000 0.000 0.323 338 Y C 0.189 175.865 175.900 -0.373 0.000 1.224 338 Y CA -0.583 57.340 58.100 -0.294 0.000 1.241 338 Y CB 1.266 39.404 38.460 -0.536 0.000 1.235 338 Y HN 0.350 nan 8.280 nan 0.000 0.492 339 S N 2.007 117.560 115.700 -0.246 0.000 2.454 339 S HA 0.354 4.824 4.470 -0.000 0.000 0.306 339 S C -1.416 172.841 174.600 -0.572 0.000 1.100 339 S CA -0.786 57.243 58.200 -0.285 0.000 1.087 339 S CB 0.367 63.506 63.200 -0.102 0.000 1.019 339 S HN 0.487 nan 8.310 nan 0.000 0.480 340 W N 2.769 123.786 121.300 -0.471 0.000 2.417 340 W HA 0.620 5.280 4.660 -0.000 0.000 0.317 340 W C 0.653 176.756 176.519 -0.693 0.000 1.121 340 W CA -0.658 56.199 57.345 -0.814 0.000 1.208 340 W CB 0.644 29.041 29.460 -1.772 0.000 1.253 340 W HN 0.371 nan 8.180 nan 0.000 0.533 341 R N 2.829 123.212 120.500 -0.196 0.000 2.673 341 R HA 0.285 4.625 4.340 -0.000 0.000 0.281 341 R C -1.258 175.094 176.300 0.086 0.000 0.991 341 R CA -0.756 55.325 56.100 -0.032 0.000 0.896 341 R CB 1.573 31.861 30.300 -0.020 0.000 1.201 341 R HN 0.735 nan 8.270 nan 0.000 0.457 342 N N 1.354 120.165 118.700 0.184 0.000 2.422 342 N HA 0.059 4.799 4.740 -0.000 0.000 0.266 342 N C 0.125 175.717 175.510 0.135 0.000 1.007 342 N CA -0.264 52.914 53.050 0.213 0.000 0.941 342 N CB 1.212 39.873 38.487 0.290 0.000 1.115 342 N HN 0.532 nan 8.380 nan 0.000 0.492 343 S N 2.632 118.401 115.700 0.114 0.000 2.528 343 S HA -0.138 4.332 4.470 -0.000 0.000 0.244 343 S C 1.303 175.948 174.600 0.075 0.000 0.982 343 S CA 1.034 59.281 58.200 0.080 0.000 0.953 343 S CB 0.027 63.269 63.200 0.070 0.000 0.754 343 S HN 0.658 nan 8.310 nan 0.000 0.529 344 K N 0.482 120.938 120.400 0.092 0.000 2.344 344 K HA 0.087 4.407 4.320 -0.000 0.000 0.229 344 K C 1.063 177.712 176.600 0.083 0.000 1.112 344 K CA 0.229 56.563 56.287 0.079 0.000 0.850 344 K CB 0.049 32.596 32.500 0.078 0.000 1.311 344 K HN -0.014 nan 8.250 nan 0.000 0.448 345 D N 0.184 120.649 120.400 0.108 0.000 2.123 345 D HA 0.047 4.687 4.640 -0.000 0.000 0.200 345 D C 0.763 177.128 176.300 0.108 0.000 0.976 345 D CA 1.595 55.660 54.000 0.108 0.000 0.831 345 D CB 0.389 41.271 40.800 0.136 0.000 0.974 345 D HN 0.525 nan 8.370 nan 0.000 0.469 346 G N -0.466 108.415 108.800 0.134 0.000 2.340 346 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.527 346 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.527 346 G C -0.736 174.255 174.900 0.152 0.000 1.381 346 G CA -0.458 44.709 45.100 0.112 0.000 1.001 346 G HN 0.025 nan 8.290 nan 0.000 0.626 347 S N 0.594 116.360 115.700 0.111 0.000 2.715 347 S HA -0.005 4.465 4.470 -0.000 0.000 0.318 347 S C 1.362 176.072 174.600 0.183 0.000 1.242 347 S CA 0.703 58.978 58.200 0.125 0.000 1.044 347 S CB 0.257 63.516 63.200 0.099 0.000 0.760 347 S HN 0.535 nan 8.310 nan 0.000 0.501 348 W N 3.110 124.324 121.300 -0.143 0.000 2.289 348 W HA -0.182 4.478 4.660 -0.000 0.000 0.328 348 W C 2.099 178.437 176.519 -0.302 0.000 1.241 348 W CA 0.540 57.548 57.345 -0.562 0.000 1.221 348 W CB -1.588 27.453 29.460 -0.698 0.000 1.175 348 W HN 0.835 nan 8.180 nan 0.000 0.457 349 F N 0.934 120.916 119.950 0.053 0.000 2.111 349 F HA -0.286 4.241 4.527 -0.000 0.000 0.300 349 F C 2.035 177.865 175.800 0.051 0.000 1.088 349 F CA 1.714 59.745 58.000 0.051 0.000 1.243 349 F CB -0.802 38.243 39.000 0.075 0.000 0.996 349 F HN -0.209 nan 8.300 nan 0.000 0.483 350 I N 0.921 121.382 120.570 -0.181 0.000 2.394 350 I HA -0.248 3.922 4.170 -0.000 0.000 0.251 350 I C 2.392 178.404 176.117 -0.175 0.000 1.136 350 I CA 1.639 62.761 61.300 -0.296 0.000 1.425 350 I CB -1.493 36.443 38.000 -0.106 0.000 1.079 350 I HN 0.463 nan 8.210 nan 0.000 0.425 351 Q N 1.008 120.780 119.800 -0.046 0.000 2.061 351 Q HA -0.103 4.237 4.340 -0.000 0.000 0.195 351 Q C 2.146 178.161 176.000 0.025 0.000 0.967 351 Q CA 1.785 57.598 55.803 0.017 0.000 0.829 351 Q CB -0.780 28.023 28.738 0.109 0.000 0.900 351 Q HN 0.389 nan 8.270 nan 0.000 0.450 352 S N 1.436 117.188 115.700 0.086 0.000 2.407 352 S HA -0.216 4.253 4.470 -0.000 0.000 0.235 352 S C 1.851 176.467 174.600 0.028 0.000 1.036 352 S CA 1.348 59.626 58.200 0.130 0.000 1.013 352 S CB -0.602 62.741 63.200 0.238 0.000 0.820 352 S HN 0.353 nan 8.310 nan 0.000 0.476 353 L N 1.930 123.086 121.223 -0.112 0.000 1.948 353 L HA -0.054 4.286 4.340 -0.000 0.000 0.212 353 L C 2.599 179.412 176.870 -0.095 0.000 1.074 353 L CA 1.758 56.489 54.840 -0.181 0.000 0.753 353 L CB -1.245 40.541 42.059 -0.454 0.000 0.888 353 L HN 0.457 nan 8.230 nan 0.000 0.432 354 C N 0.073 119.311 119.300 -0.103 0.000 2.403 354 C HA -0.177 4.282 4.460 -0.000 0.000 0.277 354 C C 2.976 177.941 174.990 -0.041 0.000 1.248 354 C CA 0.585 59.561 59.018 -0.070 0.000 1.762 354 C CB -2.053 25.650 27.740 -0.062 0.000 2.014 354 C HN 0.722 nan 8.230 nan 0.000 0.486 355 A N -0.058 122.750 122.820 -0.020 0.000 2.024 355 A HA -0.163 4.157 4.320 -0.000 0.000 0.220 355 A C 2.200 179.780 177.584 -0.006 0.000 1.164 355 A CA 1.893 53.925 52.037 -0.008 0.000 0.643 355 A CB -0.354 18.662 19.000 0.026 0.000 0.806 355 A HN 0.546 nan 8.150 nan 0.000 0.451 356 M N -1.313 118.314 119.600 0.044 0.000 2.412 356 M HA 0.207 4.687 4.480 -0.000 0.000 0.263 356 M C 2.012 178.380 176.300 0.114 0.000 1.122 356 M CA 0.791 56.183 55.300 0.153 0.000 1.179 356 M CB -1.137 31.596 32.600 0.221 0.000 1.335 356 M HN 0.365 nan 8.290 nan 0.000 0.465 357 L N 0.176 121.429 121.223 0.051 0.000 2.549 357 L HA -0.219 4.121 4.340 -0.000 0.000 0.230 357 L C 2.252 179.113 176.870 -0.014 0.000 1.162 357 L CA 0.921 55.776 54.840 0.025 0.000 0.834 357 L CB -0.249 41.781 42.059 -0.049 0.000 0.947 357 L HN 0.258 nan 8.230 nan 0.000 0.452 358 K N -0.721 119.651 120.400 -0.047 0.000 2.044 358 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 358 K C 2.191 178.717 176.600 -0.124 0.000 1.045 358 K CA 0.943 57.184 56.287 -0.077 0.000 0.951 358 K CB 0.170 32.622 32.500 -0.081 0.000 0.738 358 K HN 0.144 nan 8.250 nan 0.000 0.443 359 Q N -0.854 118.793 119.800 -0.255 0.000 2.096 359 Q HA -0.073 4.267 4.340 -0.000 0.000 0.197 359 Q C 1.800 177.564 176.000 -0.393 0.000 0.964 359 Q CA 1.436 56.974 55.803 -0.441 0.000 0.838 359 Q CB -0.168 28.068 28.738 -0.837 0.000 0.906 359 Q HN 0.419 nan 8.270 nan 0.000 0.444 360 Y N 0.360 120.693 120.300 0.055 0.000 2.510 360 Y HA 0.349 4.899 4.550 -0.000 0.000 0.273 360 Y C 2.035 178.029 175.900 0.156 0.000 1.119 360 Y CA 0.018 58.174 58.100 0.094 0.000 1.286 360 Y CB -0.499 38.011 38.460 0.083 0.000 1.061 360 Y HN 0.057 nan 8.280 nan 0.000 0.542 361 A N 0.747 123.720 122.820 0.256 0.000 2.292 361 A HA -0.137 4.182 4.320 -0.000 0.000 0.209 361 A C 1.061 178.896 177.584 0.418 0.000 1.209 361 A CA 1.774 53.999 52.037 0.312 0.000 0.746 361 A CB -0.907 18.176 19.000 0.138 0.000 0.764 361 A HN 0.607 nan 8.150 nan 0.000 0.492 362 D N -2.853 117.753 120.400 0.345 0.000 2.602 362 D HA 0.070 4.710 4.640 -0.000 0.000 0.265 362 D C 0.593 177.026 176.300 0.223 0.000 1.454 362 D CA -0.119 54.038 54.000 0.261 0.000 0.795 362 D CB 0.037 40.850 40.800 0.023 0.000 1.140 362 D HN 0.326 nan 8.370 nan 0.000 0.486 363 K N 0.186 120.794 120.400 0.347 0.000 2.485 363 K HA 0.293 4.613 4.320 -0.000 0.000 0.200 363 K C 1.246 178.070 176.600 0.373 0.000 1.344 363 K CA 0.095 56.566 56.287 0.306 0.000 0.948 363 K CB 1.343 34.021 32.500 0.296 0.000 1.454 363 K HN 0.075 nan 8.250 nan 0.000 0.502 364 L N 0.862 122.307 121.223 0.369 0.000 2.874 364 L HA 0.275 4.615 4.340 -0.000 0.000 0.229 364 L C 1.680 178.655 176.870 0.175 0.000 1.200 364 L CA -0.576 54.436 54.840 0.286 0.000 0.976 364 L CB 0.292 42.451 42.059 0.166 0.000 1.887 364 L HN 0.047 nan 8.230 nan 0.000 0.543 365 E N -0.519 119.609 120.200 -0.120 0.000 3.122 365 E HA 0.040 4.389 4.350 -0.000 0.000 0.367 365 E C 0.247 176.740 176.600 -0.178 0.000 0.496 365 E CA 0.682 56.670 56.400 -0.687 0.000 1.980 365 E CB 0.541 29.803 29.700 -0.729 0.000 2.034 365 E HN 0.486 nan 8.360 nan 0.000 0.508 366 F N -1.232 118.566 119.950 -0.253 0.000 2.229 366 F HA 0.117 4.644 4.527 -0.000 0.000 0.319 366 F C 1.797 177.597 175.800 -0.000 0.000 0.865 366 F CA -0.080 57.884 58.000 -0.060 0.000 1.087 366 F CB -0.143 38.780 39.000 -0.129 0.000 1.159 366 F HN 0.064 nan 8.300 nan 0.000 0.669 367 M N 0.598 120.211 119.600 0.021 0.000 2.099 367 M HA -0.145 4.335 4.480 -0.000 0.000 0.262 367 M C 2.070 178.379 176.300 0.015 0.000 1.067 367 M CA 1.968 57.261 55.300 -0.013 0.000 1.124 367 M CB -1.724 30.893 32.600 0.028 0.000 1.353 367 M HN 0.364 nan 8.290 nan 0.000 0.410 368 H N -0.349 118.669 119.070 -0.087 0.000 2.426 368 H HA -0.115 4.441 4.556 -0.000 0.000 0.298 368 H C 2.145 177.398 175.328 -0.125 0.000 1.107 368 H CA 1.083 57.075 56.048 -0.093 0.000 1.298 368 H CB 0.113 29.825 29.762 -0.084 0.000 1.377 368 H HN 0.330 nan 8.280 nan 0.000 0.519 369 I N 0.393 120.958 120.570 -0.009 0.000 2.233 369 I HA -0.239 3.931 4.170 -0.000 0.000 0.243 369 I C 2.160 178.209 176.117 -0.113 0.000 1.093 369 I CA 0.767 62.029 61.300 -0.064 0.000 1.380 369 I CB -0.177 37.808 38.000 -0.025 0.000 1.067 369 I HN 0.223 nan 8.210 nan 0.000 0.413 370 L N 0.458 121.549 121.223 -0.219 0.000 2.187 370 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 370 L C 2.497 179.355 176.870 -0.019 0.000 1.100 370 L CA 1.360 56.111 54.840 -0.147 0.000 0.765 370 L CB -0.719 41.218 42.059 -0.204 0.000 0.904 370 L HN 0.304 nan 8.230 nan 0.000 0.437 371 T N -1.088 113.453 114.554 -0.020 0.000 2.904 371 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 371 T C 1.926 176.624 174.700 -0.002 0.000 1.059 371 T CA 0.897 62.995 62.100 -0.003 0.000 1.137 371 T CB -0.071 68.789 68.868 -0.015 0.000 0.879 371 T HN 0.359 nan 8.240 nan 0.000 0.467 372 R N 0.523 121.010 120.500 -0.022 0.000 2.153 372 R HA 0.105 4.445 4.340 -0.000 0.000 0.218 372 R C 2.390 178.731 176.300 0.069 0.000 1.072 372 R CA 0.397 56.495 56.100 -0.004 0.000 0.990 372 R CB -0.554 29.710 30.300 -0.059 0.000 0.889 372 R HN 0.226 nan 8.270 nan 0.000 0.452 373 V N 2.330 122.297 119.914 0.089 0.000 2.233 373 V HA -0.324 3.796 4.120 -0.000 0.000 0.247 373 V C 1.701 177.911 176.094 0.193 0.000 1.050 373 V CA 2.193 64.588 62.300 0.160 0.000 1.010 373 V CB -0.721 31.221 31.823 0.198 0.000 0.637 373 V HN 0.435 nan 8.190 nan 0.000 0.444 374 N N -0.107 118.683 118.700 0.151 0.000 2.069 374 N HA -0.274 4.466 4.740 -0.000 0.000 0.191 374 N C 2.023 177.596 175.510 0.106 0.000 1.031 374 N CA 1.589 54.711 53.050 0.119 0.000 0.852 374 N CB -0.298 38.226 38.487 0.062 0.000 1.018 374 N HN 0.406 nan 8.380 nan 0.000 0.423 375 R N 2.002 122.546 120.500 0.074 0.000 2.094 375 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 375 R C 1.728 178.077 176.300 0.082 0.000 1.137 375 R CA 1.525 57.658 56.100 0.055 0.000 0.943 375 R CB -0.092 30.222 30.300 0.022 0.000 0.850 375 R HN 0.036 nan 8.270 nan 0.000 0.433 376 K N -0.056 120.410 120.400 0.111 0.000 2.643 376 K HA -0.016 4.304 4.320 -0.000 0.000 0.193 376 K C 0.220 176.986 176.600 0.277 0.000 1.027 376 K CA 0.543 56.914 56.287 0.140 0.000 1.033 376 K CB 0.368 32.958 32.500 0.149 0.000 0.827 376 K HN 0.191 nan 8.250 nan 0.000 0.500 377 V N -1.296 118.781 119.914 0.272 0.000 3.408 377 V HA 0.119 4.239 4.120 -0.000 0.000 0.263 377 V C 1.166 177.412 176.094 0.253 0.000 1.503 377 V CA 0.612 63.137 62.300 0.376 0.000 1.046 377 V CB 0.990 32.982 31.823 0.281 0.000 0.851 377 V HN 0.264 nan 8.190 nan 0.000 0.435 378 A N 0.695 123.612 122.820 0.161 0.000 2.259 378 A HA 0.038 4.358 4.320 -0.000 0.000 0.208 378 A C 1.385 179.005 177.584 0.061 0.000 1.201 378 A CA 0.381 52.484 52.037 0.109 0.000 0.824 378 A CB -0.694 18.349 19.000 0.072 0.000 0.838 378 A HN 0.724 nan 8.150 nan 0.000 0.485 379 E N -0.938 119.172 120.200 -0.151 0.000 2.419 379 E HA -0.206 4.144 4.350 -0.000 0.000 0.214 379 E C -0.364 175.839 176.600 -0.661 0.000 1.221 379 E CA 0.527 56.713 56.400 -0.357 0.000 0.995 379 E CB -1.033 28.420 29.700 -0.411 0.000 0.983 379 E HN 0.705 nan 8.360 nan 0.000 0.689 380 F N -1.160 118.543 119.950 -0.413 0.000 2.654 380 F HA 0.337 4.864 4.527 -0.000 0.000 0.334 380 F C 0.461 175.855 175.800 -0.677 0.000 1.078 380 F CA -1.695 55.811 58.000 -0.824 0.000 0.986 380 F CB 1.005 39.111 39.000 -1.491 0.000 1.362 380 F HN -0.120 nan 8.300 nan 0.000 0.498 381 H N 1.100 120.212 119.070 0.070 0.000 2.848 381 H HA 0.433 4.989 4.556 -0.000 0.000 0.341 381 H C 0.092 175.425 175.328 0.009 0.000 1.060 381 H CA 0.385 56.445 56.048 0.020 0.000 1.444 381 H CB 0.466 30.242 29.762 0.024 0.000 1.446 381 H HN 0.786 nan 8.280 nan 0.000 0.583 382 A N 3.450 125.851 122.820 -0.698 0.000 3.044 382 A HA -0.131 4.189 4.320 -0.000 0.000 0.278 382 A C -0.428 177.035 177.584 -0.202 0.000 1.407 382 A CA 0.462 52.212 52.037 -0.479 0.000 0.743 382 A CB -1.883 16.892 19.000 -0.376 0.000 1.040 382 A HN 0.504 nan 8.150 nan 0.000 0.491 383 K N 0.169 120.432 120.400 -0.229 0.000 2.267 383 K HA 0.770 5.090 4.320 -0.000 0.000 0.246 383 K C 0.154 176.707 176.600 -0.079 0.000 0.954 383 K CA -0.610 55.624 56.287 -0.088 0.000 0.824 383 K CB 1.401 33.941 32.500 0.067 0.000 1.167 383 K HN 0.391 nan 8.250 nan 0.000 0.431 384 K N 0.960 121.438 120.400 0.129 0.000 2.354 384 K HA 0.444 4.764 4.320 -0.000 0.000 0.238 384 K C -0.515 176.321 176.600 0.393 0.000 1.068 384 K CA -0.758 55.679 56.287 0.250 0.000 0.925 384 K CB 1.513 34.122 32.500 0.182 0.000 1.286 384 K HN 0.625 nan 8.250 nan 0.000 0.500 385 Q N 0.098 120.168 119.800 0.450 0.000 2.511 385 Q HA 0.648 4.988 4.340 -0.000 0.000 0.289 385 Q C -1.848 174.288 176.000 0.226 0.000 1.021 385 Q CA -0.841 55.196 55.803 0.390 0.000 0.785 385 Q CB 2.093 31.155 28.738 0.541 0.000 1.472 385 Q HN 0.438 nan 8.270 nan 0.000 0.411 386 I N 2.383 123.012 120.570 0.098 0.000 2.667 386 I HA 0.483 4.653 4.170 -0.000 0.000 0.288 386 I C -2.891 173.194 176.117 -0.053 0.000 1.267 386 I CA -1.970 59.341 61.300 0.019 0.000 1.055 386 I CB 2.231 40.198 38.000 -0.056 0.000 1.294 386 I HN 0.533 nan 8.210 nan 0.000 0.429 387 P HA 0.339 nan 4.420 nan 0.000 0.286 387 P C -1.398 175.818 177.300 -0.139 0.000 1.293 387 P CA -0.461 62.498 63.100 -0.236 0.000 0.770 387 P CB 0.563 32.028 31.700 -0.392 0.000 1.206 388 C N 0.933 120.164 119.300 -0.114 0.000 2.505 388 C HA 0.568 5.028 4.460 -0.000 0.000 0.342 388 C C -0.891 174.169 174.990 0.116 0.000 1.121 388 C CA -0.563 58.459 59.018 0.008 0.000 1.306 388 C CB -1.246 26.494 27.740 -0.000 0.000 1.897 388 C HN 0.348 nan 8.230 nan 0.000 0.446 389 I N 7.100 127.727 120.570 0.095 0.000 2.297 389 I HA 0.510 4.680 4.170 -0.000 0.000 0.291 389 I C 0.167 176.384 176.117 0.167 0.000 1.033 389 I CA -0.171 61.211 61.300 0.136 0.000 1.253 389 I CB 0.835 38.891 38.000 0.094 0.000 1.396 389 I HN 0.330 nan 8.210 nan 0.000 0.476 393 M N 4.321 124.050 119.600 0.216 0.000 2.416 393 M HA 0.281 4.761 4.480 -0.000 0.000 0.337 393 M C -0.190 176.197 176.300 0.145 0.000 1.074 393 M CA 0.001 55.407 55.300 0.177 0.000 0.968 393 M CB -0.170 32.573 32.600 0.239 0.000 1.472 393 M HN 0.459 nan 8.290 nan 0.000 0.539 394 L N 1.249 122.542 121.223 0.117 0.000 2.473 394 L HA 0.096 4.436 4.340 -0.000 0.000 0.268 394 L C 1.529 178.423 176.870 0.041 0.000 1.215 394 L CA 0.338 55.213 54.840 0.058 0.000 0.823 394 L CB 0.415 42.484 42.059 0.016 0.000 1.099 394 L HN 0.321 nan 8.230 nan 0.000 0.483 395 T N -2.891 111.673 114.554 0.017 0.000 3.084 395 T HA 0.329 4.679 4.350 -0.000 0.000 0.270 395 T C 0.202 174.899 174.700 -0.005 0.000 1.008 395 T CA -0.345 61.762 62.100 0.012 0.000 0.900 395 T CB 0.200 69.077 68.868 0.015 0.000 1.084 395 T HN 0.528 nan 8.240 nan 0.000 0.538 396 K N 0.608 120.995 120.400 -0.022 0.000 2.555 396 K HA 0.445 4.765 4.320 -0.000 0.000 0.279 396 K C -1.092 175.477 176.600 -0.052 0.000 0.986 396 K CA -0.899 55.370 56.287 -0.031 0.000 0.880 396 K CB 2.220 34.697 32.500 -0.039 0.000 1.474 396 K HN 0.141 nan 8.250 nan 0.000 0.433 397 E N 0.751 120.926 120.200 -0.042 0.000 2.369 397 E HA 0.365 4.715 4.350 -0.000 0.000 0.255 397 E C -0.850 175.671 176.600 -0.132 0.000 1.172 397 E CA -0.521 55.829 56.400 -0.084 0.000 0.932 397 E CB 0.887 30.576 29.700 -0.019 0.000 1.040 397 E HN 0.220 nan 8.360 nan 0.000 0.454 398 L N 1.825 122.887 121.223 -0.267 0.000 2.438 398 L HA 0.371 4.711 4.340 -0.000 0.000 0.270 398 L C -1.891 174.686 176.870 -0.489 0.000 0.972 398 L CA -0.605 54.004 54.840 -0.384 0.000 0.831 398 L CB 0.859 42.558 42.059 -0.601 0.000 1.273 398 L HN 0.512 nan 8.230 nan 0.000 0.405 399 Y N 4.236 124.254 120.300 -0.470 0.000 2.332 399 Y HA 0.341 4.891 4.550 -0.000 0.000 0.326 399 Y C -0.349 175.150 175.900 -0.668 0.000 0.978 399 Y CA -0.499 57.288 58.100 -0.522 0.000 1.205 399 Y CB 1.259 39.336 38.460 -0.638 0.000 1.131 399 Y HN 0.394 nan 8.280 nan 0.000 0.462 400 F N 5.772 125.649 119.950 -0.121 0.000 2.624 400 F HA 0.115 4.642 4.527 -0.000 0.000 0.352 400 F C -0.306 175.607 175.800 0.188 0.000 1.275 400 F CA -0.054 57.956 58.000 0.018 0.000 1.220 400 F CB -1.469 37.617 39.000 0.144 0.000 1.674 400 F HN 0.445 nan 8.300 nan 0.000 0.683 401 Y N 0.000 120.410 120.300 0.184 0.000 2.660 401 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 401 Y CA 0.000 58.174 58.100 0.124 0.000 1.940 401 Y CB 0.000 38.535 38.460 0.125 0.000 1.050 401 Y HN 0.000 nan 8.280 nan 0.000 0.758